2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol

C18H32O3S — CID 123204596

IUPAC2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol
SMILESCC1SC(C)C(C(C)C(O)O)C1C1CCC2OCCCC2C1
InChIInChI=1S/C18H32O3S/c1-10(18(19)20)16-11(2)22-12(3)17(16)14-6-7-15-13(9-14)5-4-8-21-15/h10-20H,4-9H2,1-3H3
InChIKeyIOJIAPOHBJFORI-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.28
Rot. Bonds3

About 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol

2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol (PubChem CID 123204596) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol.

Molecular Properties

Compound Name2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol
PubChem CID123204596
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol
SMILESCC1SC(C)C(C(C)C(O)O)C1C1CCC2OCCCC2C1
InChIInChI=1S/C18H32O3S/c1-10(18(19)20)16-11(2)22-12(3)17(16)14-6-7-15-13(9-14)5-4-8-21-15/h10-20H,4-9H2,1-3H3
InChIKeyIOJIAPOHBJFORI-UHFFFAOYSA-N
XLogP3.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol with MolForge

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Related Compounds

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CID 142778097
1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685146
4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one
CID 18338969
5-methyl-2-(oxolan-2-yl)-1,3-thiazolidine
CID 82837923
2-(4-methylcyclohexyl)oxetane
CID 59188362
(4aR,5S,7aS)-5-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran
CID 100959925
(2S,4S)-4-(oxolan-2-yl)-1,2-di(propan-2-yl)pyrrolidine
CID 59610661
2-cyclopropyloxetane
CID 102488279
(1S,2S,3R,4R)-3-[[(1S)-1-[(2R)-oxolan-2-yl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11895759
N-[1-(oxolan-2-yl)ethyl]bicyclo[3.1.0]hexan-3-amine
CID 130791757
2-amino-4-methyl-1-(oxolan-2-yl)pentan-1-ol
CID 82837323

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol?
The IUPAC name of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol (CID 123204596) is 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol.
What is the SMILES notation for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol?
The canonical SMILES for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol is CC1SC(C)C(C(C)C(O)O)C1C1CCC2OCCCC2C1.
What is the InChIKey of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol?
The InChIKey is IOJIAPOHBJFORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3S/c1-10(18(19)20)16-11(2)22-12(3)17(16)14-6-7-15-13(9-14)5-4-8-21-15/h10-20H,4-9H2,1-3H3.
What are the key properties of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol?
2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol has a molecular weight of 328.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol is sourced from PubChem (CID 123204596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).